(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol

C24H34NO2+ — CID 100798861

IUPAC(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
SMILESCc1ccc(COC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)cc1
InChIInChI=1S/C24H34NO2/c1-21-11-13-23(14-12-21)19-27-20-24(26)18-25(15-7-2-3-8-16-25)17-22-9-5-4-6-10-22/h4-6,9-14,24,26H,2-3,7-8,15-20H2,1H3/q+1/t24-/m1/s1
InChIKeyJSELTMYUAGMOMG-XMMPIXPASA-N
MW368.54 g/mol
LogP4.46
Rot. Bonds8

About (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol

(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol (PubChem CID 100798861) has the molecular formula C24H34NO2+ and a molecular weight of 368.54 g/mol. Its IUPAC name is (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
PubChem CID100798861
Molecular FormulaC24H34NO2+
Molecular Weight368.54 g/mol
Exact Mass368.26
IUPAC Name(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
SMILESCc1ccc(COC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)cc1
InChIInChI=1S/C24H34NO2/c1-21-11-13-23(14-12-21)19-27-20-24(26)18-25(15-7-2-3-8-16-25)17-22-9-5-4-6-10-22/h4-6,9-14,24,26H,2-3,7-8,15-20H2,1H3/q+1/t24-/m1/s1
InChIKeyJSELTMYUAGMOMG-XMMPIXPASA-N
XLogP4.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755
methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate
CID 25316885
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
1-[(4-methylphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 60632327
1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol
CID 43842233
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
1-[1-(4-methylphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 110904741
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 124853506
1,1-dibenzylazepan-1-ium
CID 21458884
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 100798586
1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 24714099
CID 172760983
CID 172760983

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol?
The IUPAC name of (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol (CID 100798861) is (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol is Cc1ccc(COC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)cc1.
What is the InChIKey of (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol?
The InChIKey is JSELTMYUAGMOMG-XMMPIXPASA-N. The full InChI is InChI=1S/C24H34NO2/c1-21-11-13-23(14-12-21)19-27-20-24(26)18-25(15-7-2-3-8-16-25)17-22-9-5-4-6-10-22/h4-6,9-14,24,26H,2-3,7-8,15-20H2,1H3/q+1/t24-/m1/s1.
What are the key properties of (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol?
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol has a molecular weight of 368.54 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 100798861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).